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TaTl3(NiSe3)2

Alexandria ALEX

Alex-ID: agm004635985 · Space group: C2/m (#12)

Basic Information

Formula
TaTl3(NiSe3)2
Alex-ID
agm004635985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.46
ų
Cell a
6.3301
Å
Cell b
6.3301
Å
Cell c
8.3832
Å
α angle
97.11
°
β angle
97.11
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl3(NiSe3)2
Ta
1.00 · 8.3%
Tl
3.00 · 25.0%
Ni
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-55.4230
eV
Raw total energy
-55.4230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.0541
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

TaTl3Se4 TlNi2Se3 Ta2Ni3Se8 Ni3Se2

Computed at

2022-06-28 05:14:33.191291

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635985).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004635985
data_agm004635985
_cell_length_a     6.33007
_cell_length_b     6.33007
_cell_length_c     8.38316
_cell_angle_alpha  97.11480
_cell_angle_beta   97.11480
_cell_angle_gamma  120.12255
_cell_volume       281.45788
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16446 0.83554 0.50000 1.00000
  Tl2 Tl 0.83554 0.16446 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.33389 0.66611 0.00000 1.00000
  Ni2 Ni 0.66611 0.33389 0.00000 1.00000
  Se1 Se 0.94394 0.59636 0.82854 1.00000
  Se2 Se 0.70928 0.70928 0.17180 1.00000
  Se3 Se 0.05606 0.40364 0.17146 1.00000
  Se4 Se 0.59636 0.94394 0.82854 1.00000
  Se5 Se 0.29072 0.29072 0.82820 1.00000
  Se6 Se 0.40364 0.05606 0.17146 1.00000
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